TAK-448 acetateProduct ingredient for TAK-448
- Name
- TAK-448 acetate
- Drug Entry
- TAK-448
TAK-448 has been used in trials studying the treatment of Prostate Cancer, Low Testosterone, Prostatic Neoplasms, and Hypogonadotropic Hypogonadism.
- Accession Number
- DBSALT002114
- Structure
Structure for TAK-448 acetate (DBSALT002114)
- Synonyms
- Not Available
- UNII
- F5X2S8T7CV
- CAS Number
- 1470374-22-1
- Weight
- Average: 1285.428
Monoisotopic: 1284.625120689 - Chemical Formula
- C60H84N16O16
- InChI Key
- ITKNOAGWRWNSIK-NHDJLUSCSA-N
- InChI
- InChI=1S/C58H80N16O14.C2H4O2/c1-30(2)22-42(51(82)66-40(16-11-21-63-57(61)62-5)50(81)67-41(49(60)80)25-35-28-64-39-15-10-9-14-38(35)39)70-58(88)73-72-53(84)43(23-33-12-7-6-8-13-33)69-55(86)48(31(3)75)71-52(83)44(27-47(59)79)68-54(85)46-26-37(78)29-74(46)56(87)45(65-32(4)76)24-34-17-19-36(77)20-18-34;1-2(3)4/h6-10,12-15,17-20,28,30-31,37,40-46,48,64,75,77-78H,11,16,21-27,29H2,1-5H3,(H2,59,79)(H2,60,80)(H,65,76)(H,66,82)(H,67,81)(H,68,85)(H,69,86)(H,71,83)(H,72,84)(H3,61,62,63)(H2,70,73,88);1H3,(H,3,4)/t31-,37-,40+,41+,42+,43+,44+,45-,46+,48+;/m1./s1
- IUPAC Name
- (2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}butanediamide; acetic acid
- SMILES
- CC(O)=O.[H][C@]1(C[C@@H](O)CN1C(=O)[C@@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O
- External Links
- ChemSpider
- 52083920
- Predicted Properties
Property Value Source Water Solubility 0.0182 mg/mL ALOGPS logP 0.26 ALOGPS logP -4.4 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 9.4 Chemaxon pKa (Strongest Basic) 12.08 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 18 Chemaxon Polar Surface Area 475.71 Å2 Chemaxon Rotatable Bond Count 31 Chemaxon Refractivity 326.01 m3·mol-1 Chemaxon Polarizability 126.85 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon